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The Reaction Mechanism Study for the F3 System.

In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high-level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in the MOLPRO quantum chemistry package using the Jac...

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Published in:BioMed Research International pp. 1 - 8
Main Authors: Wang, Dequan, Gao, Nan, Yu, Hongmei, Bai, Yuxuan, Cao, Jing, Hu, Chunmei, Li, Yanchun, Liu, Huiling, Huang, Xuri
Format: research tables/charts Journal Article
Published: Wiley-Blackwell 4/28/2022
Online Access:View this record in EBSCOhost
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      dt: 4/28/2022
      pid: 480
      pub: Wiley-Blackwell
      place: Malden, Massachusetts
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        156585284
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        156585284
        10.1155/2022/7088063
        156585284
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        atl: The Reaction Mechanism Study for the F3 System.
      aug:
        au:
          Wang, Dequan
          Gao, Nan
          Yu, Hongmei
          Bai, Yuxuan
          Cao, Jing
          Hu, Chunmei
          Li, Yanchun
          Liu, Huiling
          Huang, Xuri
        affil: Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Collage of Chemistry, Jilin University, Changchun, China
      sug:
        subj:
          Electrical Equipment and Supplies
          Chemistry
          Reaction Time
      ab: In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high-level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in the MOLPRO quantum chemistry package using the Jacobi coordinate. Meanwhile, the B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30 ° , 60 ° , and 90 ° . Analysing the global potential energy surfaces can get the conclusion that reactants should overcome at least 0.894 eV energy to cross the transition state and reach products. This study will be helpful for the analysis in histopathology and for the study of biological and medical mechanisms.
      pubtype: Academic Journal
      doctype:
        research
        tables/charts
        Journal Article
      ougenre: Article
    language: English
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